Compound Detail
CHEMBL4760343
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cl.N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)Cc5ccccc5)c4F)csc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4760343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWSRGTUPOZUXOJ-BHQIMSFRSA-N |
| Parent Compound | CHEMBL4803095 |
| Active Moiety | CHEMBL4803095 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.1
MW (Da)
5.36
ALogP
8
HBA
4
HBD
139.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 7.52 | 6.965 | 30.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.9 | nM | 8.41 | Inhibition of His-tagged IRE1alpha D688N mutant KR domain (G547 to L997 reidues)... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 30.0 | nM | 7.52 | Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown ... | 33335661 |
| Serine/threonine-protein kinase B-raf | Ki | = | 55.0 | nM | 7.26 | Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in b... | 33335661 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase ac... | 33335661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 2 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Unchecked | 1 |
| 33335661 | 10.1021/acsmedchemlett.0c00344 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine